(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C22H18N2O6 — CID 126182377

IUPAC(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C22H18N2O6/c25-20-18-3-1-2-4-19(18)21(26)23(20)16-11-7-15(8-12-16)22(27)30-13-14-5-9-17(10-6-14)24(28)29/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m1/s1
InChIKeyHKHOZOXYMXBHSB-RTBURBONSA-N
MW406.39 g/mol
LogP3.41
Rot. Bonds5

About (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 126182377) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID126182377
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C22H18N2O6/c25-20-18-3-1-2-4-19(18)21(26)23(20)16-11-7-15(8-12-16)22(27)30-13-14-5-9-17(10-6-14)24(28)29/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m1/s1
InChIKeyHKHOZOXYMXBHSB-RTBURBONSA-N
XLogP3.41
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298064
[4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 126184897
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1142560
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298891
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1337024
(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate
CID 47780435
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 126182377) is (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is HKHOZOXYMXBHSB-RTBURBONSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-20-18-3-1-2-4-19(18)21(26)23(20)16-11-7-15(8-12-16)22(27)30-13-14-5-9-17(10-6-14)24(28)29/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 406.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 126182377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).